Summary

IMPPAT Phytochemical identifier: IMPHY008126

Phytochemical name: 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5S)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dode

Synonymous chemical names:
erysimosol

External chemical identifiers:
CID:25438

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Chemical structure information

SMILES:
OC[C@@]12CC[C@@H](C[C@@]2(O)CCC2C1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1OC(CO[C@@H]2C(O)C[C@H](OC2C)O)[C@H](C(C1O)O)O

InChI:
InChI=1S/C35H54O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,17,19-24,26-31,36-37,39-44H,3-10,12-16H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1

InChIKey:
FWXUQGTVECLNCB-OKDYQEHCSA-N

DeepSMILES:
OC[C@]CC[C@@H]C[C@@]6O)CCCC%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@@H]OCCO[C@@H]CO)C[C@H]OC6C)))O)))))))[C@H]CC6O))O))O

Functional groups:
CC1=CC(=O)OC1, CO, COC, CO[C@@H](C)O, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCOC6)O5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCOC6)O5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCC(CCC6CCCCC6)C5)CC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 2.933

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Chemical structure download